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NCID-ZINC01558990

 MMsINC code: MMs02221861
Type: Ionized
Formula: C18H24N5O+
SMILES:   o1nc(c2c1ncnc2NCCC[NH+](CC)CC)-c1ccccc1
InChI:   InChI=1/C18H23N5O/c1-3-23(4-2)12-8-11-19-17-15-16(14-9-6-5-7-10-14)22-24-18(15)21-13-20-17/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,19,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -4.77786  SlogP: 2.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10954  Sterimol/B1: 2.45421  Sterimol/B2: 4.34833  Sterimol/B3: 5.29123
  Sterimol/B4: 8.27211  Sterimol/L: 14.8646 
 
 Surface and Volume Properties
  Accessible surface: 615.842  Positive charged surface: 426.657  Negative charged surface: 185.175  Volume: 333.25
  Hydrophobic surface: 440.619  Hydrophilic surface: 175.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02221860
NCID-ZINC01558990